2022
PM-IRRAS and DFT investigation of the surface orientation of new Ir piano-stool complexes attached to Au(111)
Miller C, Brunner F, Kelly H, Cheung P, Torquato N, Gembicky M, Okuno S, Chan T, Batista V, Kubiak C. PM-IRRAS and DFT investigation of the surface orientation of new Ir piano-stool complexes attached to Au(111). Dalton Transactions 2022, 51: 17688-17699. PMID: 36345597, DOI: 10.1039/d2dt02730e.Peer-Reviewed Original ResearchPiano-stool complexesPhenylpyridine ligandsPM-IRRASPolarization modulation infrared reflection absorption spectroscopyInfrared reflection absorption spectroscopySelf-assembled monolayersNew catalytic systemReflection absorption spectroscopyMinimum energy orientationMolecular catalystsOrganometallic catalystsCatalytic systemDFT calculationsSurface immobilizationDFT investigationAbsorption spectroscopyCatalystSurface mechanismBipyridineLigandsHeterogenous surfaceComplexesEnergy orientationSuch hybrid systemsSurface orientationMicrobial biofilms as living photoconductors due to ultrafast electron transfer in cytochrome OmcS nanowires
Neu J, Shipps CC, Guberman-Pfeffer MJ, Shen C, Srikanth V, Spies JA, Kirchhofer ND, Yalcin SE, Brudvig GW, Batista VS, Malvankar NS. Microbial biofilms as living photoconductors due to ultrafast electron transfer in cytochrome OmcS nanowires. Nature Communications 2022, 13: 5150. PMID: 36071037, PMCID: PMC9452534, DOI: 10.1038/s41467-022-32659-5.Peer-Reviewed Original ResearchConceptsUltrafast electron transferElectron transferPhotoconductive atomic force microscopyFemtosecond transient absorption spectroscopyQuantum dynamics simulationsMicrobial electron transferAtomic force microscopyTransient absorption spectroscopyValue-added chemicalsIndividual nanowiresWhole-cell catalysisPhotoconductive materialForce microscopyCarrier densityCatalytic performanceNanowiresAbsorption spectroscopyPhotoactive proteinsEfficient productionPhotoconductorsSynthetic photosensitizersDynamics simulationsGeobacter sulfurreducensBiodegradable materialsElectronic interface
2021
Tuning the Conduction Band for Interfacial Electron Transfer: Dye-Sensitized Sn x Ti1–x O2 Photoanodes for Water Splitting
Spies J, Swierk J, Kelly H, Capobianco M, Regan K, Batista V, Brudvig G, Schmuttenmaer C. Tuning the Conduction Band for Interfacial Electron Transfer: Dye-Sensitized Sn x Ti1–x O2 Photoanodes for Water Splitting. ACS Applied Energy Materials 2021, 4: 4695-4703. DOI: 10.1021/acsaem.1c00305.Peer-Reviewed Original ResearchDFT calculationsAbsorption spectroscopyInterfacial electron transfer dynamicsUltrafast transient absorption spectroscopyInterfacial electron transferElectron transfer dynamicsUltrafast electron injectionConduction bandPeriodic DFT calculationsTransient absorption spectroscopyLinear absorption spectroscopyDye sensitizersWater splittingElectron transferTransfer dynamicsComposition of SnElectron acceptorAbsorption spectraElectron injectionD characterElectronic statesSpectroscopyPhotoanodeSnDye
2020
Vibronic Dynamics of Photodissociating ICN from Simulations of Ultrafast X‐Ray Absorption Spectroscopy
Morzan U, Videla P, Soley M, Nibbering E, Batista V. Vibronic Dynamics of Photodissociating ICN from Simulations of Ultrafast X‐Ray Absorption Spectroscopy. Angewandte Chemie 2020, 132: 20219-20223. DOI: 10.1002/ange.202007192.Peer-Reviewed Original ResearchUltrafast X-ray absorption spectroscopySoft X-ray spectral regionSpectral regionDetailed dynamical informationX-ray absorption spectroscopyPhotodissociation of ICNProbe spectroscopyCoherent vibrationsProbe spectraUltrafast resolutionVibronic dynamicsExcited statesAtomic specificitySpectral lineshapesAbsorption spectroscopyDynamical informationCN fragmentsTime-domain signaturesPhotochemical processesFrontier orbitalsDirect insightSpectroscopyProbability densityPhotodissociationLineshape
2019
Vibronic Effects in the Ultrafast Interfacial Electron Transfer of Perylene-Sensitized TiO2 Surfaces
Oliboni R, Yan H, Fan H, Abraham B, Avenoso J, Galoppini E, Batista V, Gundlach L, Rego L. Vibronic Effects in the Ultrafast Interfacial Electron Transfer of Perylene-Sensitized TiO2 Surfaces. The Journal Of Physical Chemistry C 2019, 123: 12599-12607. DOI: 10.1021/acs.jpcc.9b02106.Peer-Reviewed Original ResearchVibronic effectsAbsorption spectraNonadiabatic quantum dynamics simulationsOptical gap decreasesUltrafast transient absorption spectroscopyUltrafast interfacial electron transferQuantum dynamics simulationsEnergy modesTransient absorption spectroscopyTransient absorption spectraQuantum dynamicsBroadband spectroscopyElectron transferVelocity autocorrelation functionClassical trajectoriesExcited statesEnergy shiftGap decreasesWide-band limitS1 stateElectronic populationAbsorption spectroscopyInterfacial electron transferCondon approximationNonequilibrium modes
2018
Direct Interfacial Electron Transfer from High-Potential Porphyrins into Semiconductor Surfaces: A Comparison of Linkers and Anchoring Groups
Jiang J, Spies J, Swierk J, Matula A, Regan K, Romano N, Brennan B, Crabtree R, Batista V, Schmuttenmaer C, Brudvig G. Direct Interfacial Electron Transfer from High-Potential Porphyrins into Semiconductor Surfaces: A Comparison of Linkers and Anchoring Groups. The Journal Of Physical Chemistry C 2018, 122: 13529-13539. DOI: 10.1021/acs.jpcc.7b12405.Peer-Reviewed Original ResearchMetal oxide surfacesDirect interfacial electron transferTime-resolved terahertzInterfacial electron transferOxide surfaceSemiconductor surfacesPhotoelectrochemical stabilitySnO2 substratePhotoelectrochemical cellsInjection yieldTransient spectroscopySurfaceAqueous photoelectrochemical cellDye photosensitizerIET dynamicsTerahertzElectron transferSeries of linkersDirect contactSpectroscopyAbsorption spectroscopyTransferTransient absorption spectroscopyOverall length
2016
High-Potential Porphyrins Supported on SnO2 and TiO2 Surfaces for Photoelectrochemical Applications
Jiang J, Swierk J, Materna K, Hedström S, Lee S, Crabtree R, Schmuttenmaer C, Batista V, Brudvig G. High-Potential Porphyrins Supported on SnO2 and TiO2 Surfaces for Photoelectrochemical Applications. The Journal Of Physical Chemistry C 2016, 120: 28971-28982. DOI: 10.1021/acs.jpcc.6b10350.Peer-Reviewed Original ResearchMetal oxide surfacesTiO2 surfaceTerahertz measurementsPhotoelectrochemical applicationsWater-splitting dye-sensitized photoelectrochemical cellsPhotoelectrochemical cellsOxide surfaceSnO2WS-DSPECsInterfacial electron transferDye-sensitized photoelectrochemical cellsSurfaceHigh potentialCharge recombination kineticsComputational modelingAbsorption spectroscopy
2015
Behavior of the Ru-bda Water Oxidation Catalyst Covalently Anchored on Glassy Carbon Electrodes
Matheu R, Francàs L, Chernev P, Ertem M, Batista V, Haumann M, Sala X, Llobet A. Behavior of the Ru-bda Water Oxidation Catalyst Covalently Anchored on Glassy Carbon Electrodes. ACS Catalysis 2015, 5: 3422-3429. DOI: 10.1021/acscatal.5b00132.Peer-Reviewed Original ResearchWater oxidation catalystsX-ray absorption spectroscopyElectrode surfaceHybrid materialsGlassy carbonOxidation catalystHeterogeneous water oxidation catalystsGC electrode surfaceGlassy carbon electrodeRu-aqua complexesLow catalytic performanceOxidation of waterNew hybrid materialsGC electrodeElectrochemical reductionCarbon electrodeCovalent graftingActive catalystGood electrocatalystCatalytic performanceVoltammetric experimentsElectrochemical techniquesMetal oxidesAbsorption spectroscopyMolecular complexes